ID: ALA2204997
Chembl Id: CHEMBL2204997
PubChem CID: 54596764
Max Phase: Preclinical
Molecular Formula: C31H39N7O2
Molecular Weight: 541.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c1cnn2C(C)C
Standard InChI: InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
Standard InChI Key: WCKDYPHUXUBMEB-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
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| Molecular Weight: 541.70 | Molecular Weight (Monoisotopic): 541.3165 | AlogP: 4.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 7.52 | CX LogP: 3.23 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -1.55 |
| 1. Verma SK, Tian X, LaFrance LV, Duquenne C, Suarez DP, Newlander KA, Romeril SP, Burgess JL, Grant SW, Brackley JA, Graves AP, Scherzer DA, Shu A, Thompson C, Ott HM, Aller GS, Machutta CA, Diaz E, Jiang Y, Johnson NW, Knight SD, Kruger RG, McCabe MT, Dhanak D, Tummino PJ, Creasy CL, Miller WH.. (2012) Identification of Potent, Selective, Cell-Active Inhibitors of the Histone Lysine Methyltransferase EZH2., 3 (12): [PMID:24900432] [10.1021/ml3003346] |
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